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Information card for entry 1550088
Preview
| Coordinates | 1550088.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (+/-)9-(4-anisyl)-1-(4-Fluorophenyl)tricyclo[3.3.1.0^2,8^]nona-3,6-dien-9-ol |
|---|---|
| Formula | C22 H19 F O2 |
| Calculated formula | C22 H19 F O2 |
| SMILES | Fc1ccc(C23[C@H]4C=CC(C=C[C@@H]24)[C@]3(O)c2ccc(OC)cc2)cc1.Fc1ccc(C23[C@@H]4C=CC(C=C[C@H]24)[C@@]3(O)c2ccc(OC)cc2)cc1 |
| Title of publication | Shape-selective crystallisation of fluxional carbon cages. |
| Authors of publication | Bismillah, Aisha N.; Sturala, Jiri; Chapin, Brette M.; Yufit, Dmitry S.; Hodgkinson, Paul; McGonigal, Paul R. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 46 |
| Pages of publication | 8631 - 8636 |
| a | 18.848 ± 0.0007 Å |
| b | 7.4991 ± 0.0003 Å |
| c | 12.2152 ± 0.0005 Å |
| α | 90° |
| β | 107.691 ± 0.0015° |
| γ | 90° |
| Cell volume | 1644.89 ± 0.11 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228755 (current) | 2019-11-17 | cif/ Updating files of 1550083, 1550084, 1550085, 1550086, 1550087, 1550088, 1550089, 1550090, 1550091, 1550092, 1550093, 1550094 Original log message: Adding full bibliography for 1550083--1550094.cif. |
1550088.cif |
| 211580 | 2018-10-23 | cif/ Adding structures of 1550083, 1550084, 1550085, 1550086, 1550087, 1550088, 1550089, 1550090, 1550091, 1550092, 1550093, 1550094 via cif-deposit CGI script. |
1550088.cif |
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Users of the data should acknowledge the original authors of the
structural data.